[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium

C41H66N4O2+4 — CID 146747279

IUPAC[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium
SMILESCc1cc(C(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C(C)(C)C[N+]3=C2
InChIInChI=1S/C41H66N4O2/c1-29-22-31(30(18-16-20-44(10,11)12)19-17-21-45(13,14)15)23-32-26-42-28-40(8,9)43-27-33-24-34(38(2,3)4)25-35(39(5,6)7)37(33)47-41(42,43)46-36(29)32/h22-27,30H,16-21,28H2,1-15H3/q+4
InChIKeyMGVRLVGZLCTOII-UHFFFAOYSA-N
MW647.01 g/mol
LogP7.40
Rot. Bonds9

About [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium

[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium (PubChem CID 146747279) has the molecular formula C41H66N4O2+4 and a molecular weight of 647.01 g/mol. Its IUPAC name is [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium.

Molecular Properties

Compound Name[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium
PubChem CID146747279
Molecular FormulaC41H66N4O2+4
Molecular Weight647.01 g/mol
Exact Mass646.52
IUPAC Name[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium
SMILESCc1cc(C(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C(C)(C)C[N+]3=C2
InChIInChI=1S/C41H66N4O2/c1-29-22-31(30(18-16-20-44(10,11)12)19-17-21-45(13,14)15)23-32-26-42-28-40(8,9)43-27-33-24-34(38(2,3)4)25-35(39(5,6)7)37(33)47-41(42,43)46-36(29)32/h22-27,30H,16-21,28H2,1-15H3/q+4
InChIKeyMGVRLVGZLCTOII-UHFFFAOYSA-N
XLogP7.40
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.01
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium?
The IUPAC name of [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium (CID 146747279) is [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium.
What is the SMILES notation for [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium?
The canonical SMILES for [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium is Cc1cc(C(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C(C)(C)C[N+]3=C2.
What is the InChIKey of [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium?
The InChIKey is MGVRLVGZLCTOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N4O2/c1-29-22-31(30(18-16-20-44(10,11)12)19-17-21-45(13,14)15)23-32-26-42-28-40(8,9)43-27-33-24-34(38(2,3)4)25-35(39(5,6)7)37(33)47-41(42,43)46-36(29)32/h22-27,30H,16-21,28H2,1-15H3/q+4.
What are the key properties of [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium?
[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium has a molecular weight of 647.01 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium is sourced from PubChem (CID 146747279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).